USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 238 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.525 X(o=-0.52,f=-0.06) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= -0.0263 (180deg=-0.256) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0116 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.517 -6.820 1.056 1.00 0.00 N ATOM 67 CA LEU A 8 -4.058 -6.811 1.021 1.00 0.00 C ATOM 68 C LEU A 8 -3.493 -8.121 1.560 1.00 0.00 C ATOM 69 O LEU A 8 -4.146 -8.846 2.311 1.00 0.00 O ATOM 70 CB LEU A 8 -3.515 -5.635 1.835 1.00 0.00 C ATOM 71 CG LEU A 8 -3.580 -4.265 1.159 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.206 -3.167 2.142 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.668 -4.226 -0.059 1.00 0.00 C ATOM 0 HA LEU A 8 -3.745 -6.701 -0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.068 -5.582 2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.476 -5.844 2.089 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.604 -4.094 0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.258 -2.199 1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.900 -3.180 2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.192 -3.334 2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.728 -3.243 -0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.641 -4.419 0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.982 -4.987 -0.773 1.00 0.00 H new ATOM 85 N PRO A 9 -2.247 -8.433 1.171 1.00 0.00 N ATOM 86 CA PRO A 9 -1.566 -9.656 1.606 1.00 0.00 C ATOM 87 C PRO A 9 -1.199 -9.620 3.087 1.00 0.00 C ATOM 88 O PRO A 9 -1.265 -8.581 3.742 1.00 0.00 O ATOM 89 CB PRO A 9 -0.302 -9.683 0.744 1.00 0.00 C ATOM 90 CG PRO A 9 -0.054 -8.258 0.390 1.00 0.00 C ATOM 91 CD PRO A 9 -1.410 -7.617 0.277 1.00 0.00 C ATOM 0 HA PRO A 9 -2.197 -10.537 1.490 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.540 -10.108 1.290 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.444 -10.293 -0.148 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.548 -7.765 1.154 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.494 -8.179 -0.549 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.388 -6.573 0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.780 -7.636 -0.748 1.00 0.00 H new ATOM 99 N PRO A 10 -0.803 -10.782 3.626 1.00 0.00 N ATOM 100 CA PRO A 10 -0.417 -10.909 5.035 1.00 0.00 C ATOM 101 C PRO A 10 0.900 -10.205 5.342 1.00 0.00 C ATOM 102 O PRO A 10 1.967 -10.654 4.926 1.00 0.00 O ATOM 103 CB PRO A 10 -0.272 -12.421 5.229 1.00 0.00 C ATOM 104 CG PRO A 10 0.036 -12.948 3.869 1.00 0.00 C ATOM 105 CD PRO A 10 -0.700 -12.061 2.904 1.00 0.00 C ATOM 0 HA PRO A 10 -1.147 -10.448 5.700 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.525 -12.655 5.935 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.188 -12.859 5.626 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.109 -12.928 3.677 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.287 -13.984 3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.157 -11.950 1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.683 -12.463 2.658 1.00 0.00 H new ATOM 113 N GLY A 11 0.817 -9.096 6.072 1.00 0.00 N ATOM 114 CA GLY A 11 2.011 -8.347 6.422 1.00 0.00 C ATOM 115 C GLY A 11 1.944 -6.904 5.965 1.00 0.00 C ATOM 116 O GLY A 11 2.729 -6.068 6.410 1.00 0.00 O ATOM 0 H GLY A 11 -0.055 -8.703 6.427 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.151 -8.377 7.503 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.881 -8.827 5.974 1.00 0.00 H new ATOM 120 N TRP A 12 1.005 -6.610 5.071 1.00 0.00 N ATOM 121 CA TRP A 12 0.841 -5.259 4.551 1.00 0.00 C ATOM 122 C TRP A 12 -0.377 -4.581 5.171 1.00 0.00 C ATOM 123 O TRP A 12 -1.396 -5.225 5.419 1.00 0.00 O ATOM 124 CB TRP A 12 0.705 -5.288 3.028 1.00 0.00 C ATOM 125 CG TRP A 12 2.018 -5.214 2.311 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.741 -6.259 1.813 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.767 -4.029 2.017 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.893 -5.797 1.225 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.932 -4.432 1.336 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.565 -2.667 2.259 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.891 -3.522 0.898 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.517 -1.765 1.824 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.667 -2.195 1.148 1.00 0.00 C ATOM 0 H TRP A 12 0.346 -7.290 4.692 1.00 0.00 H new ATOM 0 HA TRP A 12 1.728 -4.684 4.817 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.190 -6.203 2.734 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.079 -4.454 2.711 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.450 -7.297 1.873 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.604 -6.376 0.778 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.681 -2.326 2.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.779 -3.851 0.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.373 -0.711 2.008 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.391 -1.465 0.818 1.00 0.00 H new ATOM 144 N GLU A 13 -0.264 -3.281 5.417 1.00 0.00 N ATOM 145 CA GLU A 13 -1.357 -2.518 6.009 1.00 0.00 C ATOM 146 C GLU A 13 -1.991 -1.588 4.978 1.00 0.00 C ATOM 147 O GLU A 13 -1.448 -1.386 3.893 1.00 0.00 O ATOM 148 CB GLU A 13 -0.855 -1.706 7.205 1.00 0.00 C ATOM 149 CG GLU A 13 -1.903 -1.501 8.286 1.00 0.00 C ATOM 150 CD GLU A 13 -2.525 -2.805 8.749 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.766 -3.754 9.035 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.769 -2.875 8.825 1.00 0.00 O ATOM 0 H GLU A 13 0.573 -2.733 5.216 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.114 -3.223 6.352 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.008 -2.211 7.639 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.512 -0.733 6.854 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.447 -0.997 9.138 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.686 -0.843 7.908 1.00 0.00 H new ATOM 159 N GLN A 14 -3.143 -1.024 5.328 1.00 0.00 N ATOM 160 CA GLN A 14 -3.851 -0.117 4.434 1.00 0.00 C ATOM 161 C GLN A 14 -4.197 1.188 5.143 1.00 0.00 C ATOM 162 O GLN A 14 -4.896 1.188 6.158 1.00 0.00 O ATOM 163 CB GLN A 14 -5.128 -0.777 3.908 1.00 0.00 C ATOM 164 CG GLN A 14 -5.641 -0.165 2.616 1.00 0.00 C ATOM 165 CD GLN A 14 -7.070 -0.566 2.307 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.463 -1.714 2.515 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.856 0.380 1.806 1.00 0.00 N ATOM 0 H GLN A 14 -3.605 -1.180 6.224 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.194 0.109 3.594 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.939 -1.838 3.747 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.905 -0.703 4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.579 0.921 2.683 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.996 -0.471 1.792 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.488 1.319 1.650 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.827 0.168 1.578 1.00 0.00 H new ATOM 176 N ARG A 15 -3.701 2.298 4.607 1.00 0.00 N ATOM 177 CA ARG A 15 -3.955 3.609 5.190 1.00 0.00 C ATOM 178 C ARG A 15 -4.102 4.670 4.101 1.00 0.00 C ATOM 179 O ARG A 15 -3.861 4.402 2.923 1.00 0.00 O ATOM 180 CB ARG A 15 -2.824 3.994 6.143 1.00 0.00 C ATOM 181 CG ARG A 15 -2.526 2.937 7.195 1.00 0.00 C ATOM 182 CD ARG A 15 -1.492 3.425 8.198 1.00 0.00 C ATOM 183 NE ARG A 15 -1.062 2.362 9.101 1.00 0.00 N ATOM 184 CZ ARG A 15 0.042 2.424 9.837 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.822 3.494 9.778 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.366 1.416 10.636 1.00 0.00 N ATOM 0 H ARG A 15 -3.120 2.315 3.769 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.889 3.556 5.749 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.920 4.182 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.083 4.928 6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.445 2.673 7.718 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.164 2.031 6.709 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.627 3.819 7.664 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.910 4.247 8.779 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.641 1.525 9.171 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.575 4.272 9.166 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.669 3.539 10.344 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.233 0.592 10.686 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.214 1.465 11.201 1.00 0.00 H new ATOM 200 N VAL A 16 -4.497 5.872 4.504 1.00 0.00 N ATOM 201 CA VAL A 16 -4.676 6.973 3.565 1.00 0.00 C ATOM 202 C VAL A 16 -4.017 8.247 4.079 1.00 0.00 C ATOM 203 O VAL A 16 -3.915 8.460 5.287 1.00 0.00 O ATOM 204 CB VAL A 16 -6.168 7.250 3.300 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.332 8.257 2.171 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.901 5.955 2.983 1.00 0.00 C ATOM 0 H VAL A 16 -4.700 6.109 5.475 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.200 6.672 2.632 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.607 7.678 4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.392 8.440 1.998 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.842 9.192 2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.879 7.861 1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.954 6.169 2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.463 5.497 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.812 5.271 3.827 1.00 0.00 H new ATOM 216 N ASP A 17 -3.573 9.093 3.156 1.00 0.00 N ATOM 217 CA ASP A 17 -2.925 10.348 3.515 1.00 0.00 C ATOM 218 C ASP A 17 -3.937 11.489 3.561 1.00 0.00 C ATOM 219 O ASP A 17 -5.127 11.283 3.326 1.00 0.00 O ATOM 220 CB ASP A 17 -1.812 10.676 2.520 1.00 0.00 C ATOM 221 CG ASP A 17 -0.675 11.450 3.156 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.039 10.911 4.088 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.416 12.592 2.722 1.00 0.00 O ATOM 0 H ASP A 17 -3.650 8.932 2.152 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.490 10.232 4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.424 9.750 2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.226 11.256 1.695 1.00 0.00 H new ATOM 228 N GLN A 18 -3.454 12.689 3.865 1.00 0.00 N ATOM 229 CA GLN A 18 -4.318 13.861 3.942 1.00 0.00 C ATOM 230 C GLN A 18 -4.667 14.374 2.549 1.00 0.00 C ATOM 231 O GLN A 18 -5.441 15.320 2.401 1.00 0.00 O ATOM 232 CB GLN A 18 -3.639 14.969 4.750 1.00 0.00 C ATOM 233 CG GLN A 18 -2.315 15.428 4.160 1.00 0.00 C ATOM 234 CD GLN A 18 -1.988 16.865 4.511 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.162 17.132 5.385 1.00 0.00 O ATOM 236 NE2 GLN A 18 -2.635 17.804 3.828 1.00 0.00 N ATOM 0 H GLN A 18 -2.471 12.875 4.062 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.241 13.568 4.443 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.313 15.823 4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.471 14.615 5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.517 14.779 4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.348 15.321 3.076 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.312 17.539 3.112 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.455 18.789 4.020 1.00 0.00 H new ATOM 245 N HIS A 19 -4.091 13.744 1.530 1.00 0.00 N ATOM 246 CA HIS A 19 -4.341 14.135 0.148 1.00 0.00 C ATOM 247 C HIS A 19 -5.439 13.274 -0.471 1.00 0.00 C ATOM 248 O HIS A 19 -6.110 13.689 -1.413 1.00 0.00 O ATOM 249 CB HIS A 19 -3.061 14.021 -0.678 1.00 0.00 C ATOM 250 CG HIS A 19 -1.946 14.889 -0.178 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.616 14.623 -0.429 1.00 0.00 N ATOM 252 CD2 HIS A 19 -1.970 16.022 0.559 1.00 0.00 C ATOM 253 CE1 HIS A 19 0.130 15.558 0.135 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.668 16.420 0.740 1.00 0.00 N ATOM 0 H HIS A 19 -3.447 12.960 1.636 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.673 15.173 0.146 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.730 12.983 -0.678 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.281 14.286 -1.712 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.850 16.522 0.936 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.208 15.608 0.106 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.366 17.246 1.257 1.00 0.00 H new ATOM 262 N GLY A 20 -5.614 12.071 0.068 1.00 0.00 N ATOM 263 CA GLY A 20 -6.630 11.169 -0.445 1.00 0.00 C ATOM 264 C GLY A 20 -6.042 10.046 -1.275 1.00 0.00 C ATOM 265 O GLY A 20 -6.765 9.344 -1.982 1.00 0.00 O ATOM 0 H GLY A 20 -5.071 11.705 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.190 10.746 0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.339 11.732 -1.052 1.00 0.00 H new ATOM 269 N ARG A 21 -4.727 9.876 -1.192 1.00 0.00 N ATOM 270 CA ARG A 21 -4.042 8.833 -1.944 1.00 0.00 C ATOM 271 C ARG A 21 -3.782 7.612 -1.066 1.00 0.00 C ATOM 272 O ARG A 21 -2.932 7.642 -0.176 1.00 0.00 O ATOM 273 CB ARG A 21 -2.721 9.361 -2.505 1.00 0.00 C ATOM 274 CG ARG A 21 -2.896 10.343 -3.651 1.00 0.00 C ATOM 275 CD ARG A 21 -1.658 10.393 -4.533 1.00 0.00 C ATOM 276 NE ARG A 21 -1.866 11.220 -5.721 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.504 10.799 -6.806 1.00 0.00 C ATOM 278 NH1 ARG A 21 -2.995 9.567 -6.856 1.00 0.00 N ATOM 279 NH2 ARG A 21 -2.654 11.609 -7.847 1.00 0.00 N ATOM 0 H ARG A 21 -4.114 10.448 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.686 8.535 -2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.164 9.846 -1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.119 8.519 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.760 10.055 -4.250 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.101 11.337 -3.253 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.819 10.787 -3.959 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.389 9.382 -4.838 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.501 12.172 -5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.883 8.940 -6.059 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.485 9.247 -7.691 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.279 12.557 -7.814 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.145 11.284 -8.680 1.00 0.00 H new ATOM 293 N VAL A 22 -4.520 6.536 -1.323 1.00 0.00 N ATOM 294 CA VAL A 22 -4.369 5.304 -0.557 1.00 0.00 C ATOM 295 C VAL A 22 -2.957 4.746 -0.686 1.00 0.00 C ATOM 296 O VAL A 22 -2.388 4.714 -1.777 1.00 0.00 O ATOM 297 CB VAL A 22 -5.376 4.232 -1.015 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.100 2.908 -0.319 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.802 4.694 -0.753 1.00 0.00 C ATOM 0 H VAL A 22 -5.228 6.493 -2.056 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.564 5.554 0.486 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.258 4.083 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.821 2.163 -0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.092 2.572 -0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.189 3.038 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.500 3.925 -1.083 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.936 4.873 0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.992 5.616 -1.302 1.00 0.00 H new ATOM 309 N TYR A 23 -2.396 4.308 0.435 1.00 0.00 N ATOM 310 CA TYR A 23 -1.047 3.753 0.449 1.00 0.00 C ATOM 311 C TYR A 23 -0.935 2.623 1.468 1.00 0.00 C ATOM 312 O TYR A 23 -1.534 2.677 2.543 1.00 0.00 O ATOM 313 CB TYR A 23 -0.025 4.846 0.770 1.00 0.00 C ATOM 314 CG TYR A 23 -0.158 5.408 2.167 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.378 4.740 3.260 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.818 6.610 2.394 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.260 5.248 4.538 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.942 7.128 3.668 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.400 6.443 4.737 1.00 0.00 C ATOM 320 OH TYR A 23 -0.520 6.955 6.010 1.00 0.00 O ATOM 0 H TYR A 23 -2.854 4.326 1.346 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.838 3.349 -0.541 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.979 4.441 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.134 5.657 0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.897 3.805 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.241 7.148 1.559 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.682 4.714 5.377 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.459 8.063 3.827 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.011 7.803 5.977 1.00 0.00 H new ATOM 330 N TYR A 24 -0.161 1.600 1.122 1.00 0.00 N ATOM 331 CA TYR A 24 0.031 0.454 2.004 1.00 0.00 C ATOM 332 C TYR A 24 1.305 0.608 2.827 1.00 0.00 C ATOM 333 O TYR A 24 2.260 1.258 2.401 1.00 0.00 O ATOM 334 CB TYR A 24 0.090 -0.838 1.190 1.00 0.00 C ATOM 335 CG TYR A 24 -1.032 -0.974 0.186 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.298 -0.470 0.456 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.827 -1.605 -1.035 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.327 -0.592 -0.457 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.849 -1.732 -1.956 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.097 -1.223 -1.662 1.00 0.00 C ATOM 341 OH TYR A 24 -4.119 -1.345 -2.575 1.00 0.00 O ATOM 0 H TYR A 24 0.344 1.541 0.237 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.818 0.407 2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.044 -0.883 0.664 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.061 -1.688 1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.481 0.027 1.397 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.149 -2.004 -1.268 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.306 -0.196 -0.229 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.672 -2.226 -2.900 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.792 -1.813 -3.372 1.00 0.00 H new ATOM 351 N VAL A 25 1.313 0.006 4.013 1.00 0.00 N ATOM 352 CA VAL A 25 2.470 0.074 4.898 1.00 0.00 C ATOM 353 C VAL A 25 2.873 -1.315 5.382 1.00 0.00 C ATOM 354 O VAL A 25 2.094 -2.005 6.038 1.00 0.00 O ATOM 355 CB VAL A 25 2.191 0.970 6.119 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.467 1.199 6.916 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.583 2.293 5.678 1.00 0.00 C ATOM 0 H VAL A 25 0.531 -0.534 4.383 1.00 0.00 H new ATOM 0 HA VAL A 25 3.287 0.506 4.319 1.00 0.00 H new ATOM 0 HB VAL A 25 1.474 0.463 6.765 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.250 1.834 7.775 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.857 0.242 7.262 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.209 1.685 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.392 2.915 6.552 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.275 2.807 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.646 2.106 5.154 1.00 0.00 H new ATOM 367 N ASP A 26 4.096 -1.718 5.054 1.00 0.00 N ATOM 368 CA ASP A 26 4.604 -3.024 5.457 1.00 0.00 C ATOM 369 C ASP A 26 5.264 -2.950 6.831 1.00 0.00 C ATOM 370 O ASP A 26 6.224 -2.206 7.031 1.00 0.00 O ATOM 371 CB ASP A 26 5.605 -3.546 4.425 1.00 0.00 C ATOM 372 CG ASP A 26 5.672 -5.060 4.400 1.00 0.00 C ATOM 373 OD1 ASP A 26 4.619 -5.704 4.587 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.779 -5.601 4.194 1.00 0.00 O ATOM 0 H ASP A 26 4.754 -1.159 4.510 1.00 0.00 H new ATOM 0 HA ASP A 26 3.761 -3.712 5.515 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.327 -3.181 3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.594 -3.145 4.647 1.00 0.00 H new ATOM 379 N HIS A 27 4.741 -3.726 7.776 1.00 0.00 N ATOM 380 CA HIS A 27 5.278 -3.748 9.131 1.00 0.00 C ATOM 381 C HIS A 27 6.539 -4.606 9.202 1.00 0.00 C ATOM 382 O HIS A 27 7.197 -4.676 10.240 1.00 0.00 O ATOM 383 CB HIS A 27 4.231 -4.279 10.110 1.00 0.00 C ATOM 384 CG HIS A 27 3.035 -3.387 10.249 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.058 -2.202 10.952 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.776 -3.513 9.767 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.866 -1.636 10.899 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.069 -2.412 10.186 1.00 0.00 N ATOM 0 H HIS A 27 3.946 -4.347 7.627 1.00 0.00 H new ATOM 0 HA HIS A 27 5.538 -2.726 9.408 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.903 -5.264 9.779 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.693 -4.409 11.089 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.870 -1.821 11.438 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.398 -4.327 9.166 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.590 -0.699 11.360 1.00 0.00 H new ATOM 396 N VAL A 28 6.868 -5.258 8.091 1.00 0.00 N ATOM 397 CA VAL A 28 8.048 -6.112 8.027 1.00 0.00 C ATOM 398 C VAL A 28 9.195 -5.411 7.308 1.00 0.00 C ATOM 399 O VAL A 28 10.344 -5.478 7.740 1.00 0.00 O ATOM 400 CB VAL A 28 7.742 -7.441 7.310 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.927 -8.387 7.411 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.488 -8.080 7.887 1.00 0.00 C ATOM 0 H VAL A 28 6.334 -5.211 7.223 1.00 0.00 H new ATOM 0 HA VAL A 28 8.342 -6.323 9.055 1.00 0.00 H new ATOM 0 HB VAL A 28 7.564 -7.233 6.255 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.692 -9.320 6.899 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.800 -7.928 6.947 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.140 -8.592 8.460 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.286 -9.018 7.369 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.635 -8.276 8.949 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.643 -7.404 7.757 1.00 0.00 H new ATOM 412 N GLU A 29 8.871 -4.738 6.208 1.00 0.00 N ATOM 413 CA GLU A 29 9.876 -4.025 5.427 1.00 0.00 C ATOM 414 C GLU A 29 9.974 -2.568 5.870 1.00 0.00 C ATOM 415 O GLU A 29 10.990 -1.906 5.647 1.00 0.00 O ATOM 416 CB GLU A 29 9.539 -4.094 3.935 1.00 0.00 C ATOM 417 CG GLU A 29 10.003 -5.377 3.266 1.00 0.00 C ATOM 418 CD GLU A 29 11.489 -5.369 2.960 1.00 0.00 C ATOM 419 OE1 GLU A 29 12.233 -4.645 3.653 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.906 -6.089 2.029 1.00 0.00 O ATOM 0 H GLU A 29 7.923 -4.671 5.838 1.00 0.00 H new ATOM 0 HA GLU A 29 10.840 -4.505 5.597 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.460 -3.998 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.996 -3.244 3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.773 -6.224 3.913 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.446 -5.522 2.341 1.00 0.00 H new ATOM 427 N LYS A 30 8.913 -2.073 6.498 1.00 0.00 N ATOM 428 CA LYS A 30 8.879 -0.695 6.974 1.00 0.00 C ATOM 429 C LYS A 30 8.960 0.285 5.807 1.00 0.00 C ATOM 430 O LYS A 30 9.829 1.157 5.776 1.00 0.00 O ATOM 431 CB LYS A 30 10.031 -0.442 7.949 1.00 0.00 C ATOM 432 CG LYS A 30 9.717 0.607 9.002 1.00 0.00 C ATOM 433 CD LYS A 30 8.603 0.149 9.930 1.00 0.00 C ATOM 434 CE LYS A 30 8.463 1.071 11.130 1.00 0.00 C ATOM 435 NZ LYS A 30 9.641 0.983 12.038 1.00 0.00 N ATOM 0 H LYS A 30 8.065 -2.606 6.689 1.00 0.00 H new ATOM 0 HA LYS A 30 7.933 -0.538 7.492 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.288 -1.378 8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.910 -0.128 7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.613 0.819 9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.426 1.538 8.515 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.661 0.118 9.382 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.807 -0.866 10.271 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.345 2.099 10.787 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.559 0.814 11.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.402 1.403 12.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.904 -0.015 12.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.441 1.499 11.620 1.00 0.00 H new ATOM 449 N ARG A 31 8.049 0.137 4.853 1.00 0.00 N ATOM 450 CA ARG A 31 8.018 1.010 3.685 1.00 0.00 C ATOM 451 C ARG A 31 6.590 1.457 3.379 1.00 0.00 C ATOM 452 O ARG A 31 5.624 0.804 3.772 1.00 0.00 O ATOM 453 CB ARG A 31 8.610 0.296 2.470 1.00 0.00 C ATOM 454 CG ARG A 31 7.692 -0.760 1.877 1.00 0.00 C ATOM 455 CD ARG A 31 8.456 -1.731 0.990 1.00 0.00 C ATOM 456 NE ARG A 31 8.652 -1.204 -0.359 1.00 0.00 N ATOM 457 CZ ARG A 31 9.221 -1.891 -1.342 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.649 -3.128 -1.129 1.00 0.00 N ATOM 459 NH2 ARG A 31 9.362 -1.343 -2.541 1.00 0.00 N ATOM 0 H ARG A 31 7.322 -0.579 4.865 1.00 0.00 H new ATOM 0 HA ARG A 31 8.619 1.892 3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.843 1.035 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.551 -0.173 2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.201 -1.309 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.907 -0.276 1.296 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.426 -1.946 1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.914 -2.675 0.935 1.00 0.00 H new ATOM 0 HE ARG A 31 8.334 -0.255 -0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.541 -3.553 -0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.086 -3.654 -1.886 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.033 -0.392 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.799 -1.872 -3.295 1.00 0.00 H new ATOM 473 N THR A 32 6.465 2.577 2.672 1.00 0.00 N ATOM 474 CA THR A 32 5.158 3.113 2.315 1.00 0.00 C ATOM 475 C THR A 32 5.050 3.340 0.811 1.00 0.00 C ATOM 476 O THR A 32 5.949 3.912 0.192 1.00 0.00 O ATOM 477 CB THR A 32 4.876 4.440 3.044 1.00 0.00 C ATOM 478 OG1 THR A 32 6.054 5.255 3.051 1.00 0.00 O ATOM 479 CG2 THR A 32 4.421 4.186 4.473 1.00 0.00 C ATOM 0 H THR A 32 7.254 3.130 2.336 1.00 0.00 H new ATOM 0 HA THR A 32 4.418 2.374 2.623 1.00 0.00 H new ATOM 0 HB THR A 32 4.079 4.959 2.512 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.866 6.098 3.515 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.228 5.138 4.968 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.508 3.590 4.464 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.200 3.648 5.013 1.00 0.00 H new ATOM 487 N THR A 33 3.944 2.889 0.228 1.00 0.00 N ATOM 488 CA THR A 33 3.718 3.043 -1.205 1.00 0.00 C ATOM 489 C THR A 33 2.243 3.280 -1.507 1.00 0.00 C ATOM 490 O THR A 33 1.367 2.708 -0.858 1.00 0.00 O ATOM 491 CB THR A 33 4.199 1.805 -1.985 1.00 0.00 C ATOM 492 OG1 THR A 33 3.924 1.969 -3.381 1.00 0.00 O ATOM 493 CG2 THR A 33 3.516 0.545 -1.474 1.00 0.00 C ATOM 0 H THR A 33 3.191 2.414 0.725 1.00 0.00 H new ATOM 0 HA THR A 33 4.294 3.911 -1.525 1.00 0.00 H new ATOM 0 HB THR A 33 5.274 1.703 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.234 1.179 -3.871 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.871 -0.316 -2.040 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.750 0.407 -0.418 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.437 0.640 -1.598 1.00 0.00 H new ATOM 501 N TRP A 34 1.974 4.126 -2.494 1.00 0.00 N ATOM 502 CA TRP A 34 0.603 4.436 -2.883 1.00 0.00 C ATOM 503 C TRP A 34 0.003 3.308 -3.713 1.00 0.00 C ATOM 504 O TRP A 34 -1.217 3.154 -3.778 1.00 0.00 O ATOM 505 CB TRP A 34 0.561 5.746 -3.672 1.00 0.00 C ATOM 506 CG TRP A 34 1.382 6.838 -3.058 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.662 7.185 -3.385 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.981 7.725 -2.007 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.080 8.233 -2.603 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.067 8.584 -1.750 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.191 7.879 -1.261 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.015 9.579 -0.778 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.241 8.867 -0.297 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.855 9.707 -0.062 1.00 0.00 C ATOM 0 H TRP A 34 2.687 4.610 -3.040 1.00 0.00 H new ATOM 0 HA TRP A 34 0.010 4.546 -1.975 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.915 5.562 -4.686 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.473 6.080 -3.752 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.258 6.705 -4.147 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.996 8.678 -2.650 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.042 7.237 -1.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.859 10.227 -0.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.141 8.994 0.286 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.784 10.470 0.699 1.00 0.00 H new ATOM 525 N ASP A 35 0.867 2.521 -4.344 1.00 0.00 N ATOM 526 CA ASP A 35 0.420 1.404 -5.171 1.00 0.00 C ATOM 527 C ASP A 35 0.663 0.074 -4.463 1.00 0.00 C ATOM 528 O ASP A 35 1.106 0.043 -3.315 1.00 0.00 O ATOM 529 CB ASP A 35 1.142 1.417 -6.519 1.00 0.00 C ATOM 530 CG ASP A 35 2.624 1.710 -6.378 1.00 0.00 C ATOM 531 OD1 ASP A 35 2.980 2.897 -6.215 1.00 0.00 O ATOM 532 OD2 ASP A 35 3.426 0.755 -6.435 1.00 0.00 O ATOM 0 H ASP A 35 1.880 2.635 -4.300 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.651 1.516 -5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.010 0.452 -7.008 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.686 2.167 -7.165 1.00 0.00 H new ATOM 537 N ARG A 36 0.369 -1.020 -5.155 1.00 0.00 N ATOM 538 CA ARG A 36 0.552 -2.354 -4.593 1.00 0.00 C ATOM 539 C ARG A 36 2.024 -2.754 -4.614 1.00 0.00 C ATOM 540 O ARG A 36 2.810 -2.280 -5.435 1.00 0.00 O ATOM 541 CB ARG A 36 -0.277 -3.377 -5.370 1.00 0.00 C ATOM 542 CG ARG A 36 -1.677 -2.895 -5.712 1.00 0.00 C ATOM 543 CD ARG A 36 -2.546 -4.028 -6.232 1.00 0.00 C ATOM 544 NE ARG A 36 -2.172 -4.426 -7.587 1.00 0.00 N ATOM 545 CZ ARG A 36 -2.567 -3.781 -8.679 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.344 -2.710 -8.576 1.00 0.00 N ATOM 547 NH2 ARG A 36 -2.185 -4.204 -9.877 1.00 0.00 N ATOM 0 H ARG A 36 0.003 -1.010 -6.107 1.00 0.00 H new ATOM 0 HA ARG A 36 0.213 -2.335 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.246 -3.630 -6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.351 -4.293 -4.783 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.139 -2.458 -4.826 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.618 -2.107 -6.462 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.460 -4.886 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.591 -3.718 -6.220 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.574 -5.245 -7.701 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.639 -2.381 -7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.646 -2.216 -9.416 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.587 -5.026 -9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.489 -3.707 -10.714 1.00 0.00 H new